MMsINC Database Search


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MMsINC code: MMs02308963

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1c(nc2n(ncc2c1N(C)C)-c1ccccc1)C

InChI:

InChI=1/C14H15N5/c1-10-16-13(18(2)3)12-9-15-19(14(12)17-10)11-7-5-4-6-8-11/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.67 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.28379	SlogP: 2.18992	Reactive groups: 0

Topological Properties
Globularity: 0.0440393	Sterimol/B1: 1.969	Sterimol/B2: 2.53602	Sterimol/B3: 3.47597
Sterimol/B4: 7.87951	Sterimol/L: 14.7633

Surface and Volume Properties
Accessible surface: 486.021	Positive charged surface: 346.891	Negative charged surface: 135.216	Volume: 250.625
Hydrophobic surface: 447.735	Hydrophilic surface: 38.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.